N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide

C25H31N5O2S — CID 24979113

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C25H31N5O2S/c1-15-7-6-8-16(2)22(15)28-20(31)13-29(5)25(32)19-9-11-30(12-10-19)23-21-17(3)18(4)33-24(21)27-14-26-23/h6-8,14,19H,9-13H2,1-5H3,(H,28,31)
InChIKeyPHVANRXIJDPUIX-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.24
Rot. Bonds5

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide (PubChem CID 24979113) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
PubChem CID24979113
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C25H31N5O2S/c1-15-7-6-8-16(2)22(15)28-20(31)13-29(5)25(32)19-9-11-30(12-10-19)23-21-17(3)18(4)33-24(21)27-14-26-23/h6-8,14,19H,9-13H2,1-5H3,(H,28,31)
InChIKeyPHVANRXIJDPUIX-UHFFFAOYSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide (CID 24979113) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The InChIKey is PHVANRXIJDPUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-15-7-6-8-16(2)22(15)28-20(31)13-29(5)25(32)19-9-11-30(12-10-19)23-21-17(3)18(4)33-24(21)27-14-26-23/h6-8,14,19H,9-13H2,1-5H3,(H,28,31).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 24979113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).